Nd:YbVO4晶体的拉曼光谱和荧光光谱研究

用群论的方法计算了Nd:YbVO4晶体的拉曼活性振动模数目,在室温下测得了其极化拉曼谱线,并指认了在不同几何配置下,各振动模式所对应的频率.同时,测得了室温下晶体的吸收谱,得到了中心波长为808 nm吸收峰的半高宽为12 nm,并在J-O理论的基础上计算了晶体的光学参数,其三个晶场参数分别为Ω2=6.88945×10-20 cm2、Ω4=4.13394×10-20 cm2、Ω6= 4.54503×10-20 cm2,并由此得到4F3/2能级的荧光寿命为178.69 μs,1062 nm处的荧光分支比为48.85;,积分发射截面为2.7867 10-18 cm2.分别在808 nm、940 nm激发下测得晶体室温发射谱,观察到了Nd→Yb以及Nd←Yb间的能量传递现象.     

Er3+,Yb3+:YAl3(BO3)4晶体的光谱性质研究

采用助熔剂法生长了Er3+,Yb3+共掺的YAl3(BO3)4晶体,测量了晶体的室温吸收谱.由此吸收谱,根据JuddOfelt理论计算了Er3+在Er3+,Yb3+:YAl3(BO3)4晶体中的强度参数、自发辐射几率、积分发射截面等参数.强度参数为Ω2=2.44×10-20cm2、Ω4=2.00×10-20cm2、Ω6=6.10×10-20cm2.研究了晶体的荧光特性,并在976nm激光泵浦下得到了上转换绿色荧光.     

PMN-PT:Er3+铁电晶体的光谱特性与J-O理论分析

为了探索Er3+在Pb(Mg1/3Nb2/3)-PbTiO3弛豫铁电晶体场中的发光特性,采用高温溶液法生长了PMN-32PT:Er3+弛豫铁电单晶,测试并分析了该晶体的微观形貌、相结构、吸收光谱与上转换发射光谱,利用Judd-Ofelt理论计算了Er3+在PMN-32PT晶体场中的J-O振子强度参数.该晶体四方相晶胞参数为a=0.4023 nm,c=0.4033 nm,V=0.06523 nm3,单斜相晶胞参数为a=0.4035 nm,b=0.4032 nm,c=0.4031 nm,V=0.06557 nm3.振子强度参数Ω2=1.77×10-20 cm2,Ω4=1.50×10-20 cm2,Ω6=0.79×10-20 cm2,δrms=0.18×10-6;4 I11/2的理论能级寿命τ=1.75 ms.样品晶体在980 nm光源激发下,发射出了很强的绿光(552 nm).研究结果表明PMN-PT:Er3+单晶是一种性能优异的新型发光晶体.     

Er3+掺杂钨酸铅晶体的发光和光谱特征

本试验测试了Er3 掺杂钨酸铅晶体(PbWO4:Er3 )的吸收光谱,依据J-O理论,首次计算报道了光谱项特征:J-O强度参数、量子荧光效率、荧光分支比等,Ω2=3.75×10-20cm2,Ω4=0.67×10-20cm2,Ω6=0.41×10-20cm2。计算证实,PWO:Er3 中几乎有80%的激发能量非辐射跃迁转移致4I13/2能级,4I13/2的计算寿命是5200μs,J-O计算显示,在PWO中产生4I13/2→4I15/2和发射1.53μm.有高的几率。讨论了不同浓度Er3 掺杂对于吸收系数和PbWO4晶体光学吸收边的影响,讨论了Er3 掺杂PbWO4晶体的光致发光和X射线激发发光光谱,PbWO4:Er3 晶体中存在着从PbWO4基质到Er3 离子的能量传递,发光光谱的分析表明,这种能量传递是共振能量传递。     

PSN-PMN-PT∶Er3+晶体Judd-Ofelt理论分析

为了探索Er3+在铁电晶体场中的发光特性,采用高温溶液法生长了Er3+掺杂Pb(Sc1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3弛豫铁电单晶.该晶体在紫外-可见-近红外吸收光谱380～1800 nm波段出现了7个吸收峰;在980 nm泵浦光源照射下,该晶体的发射光谱出现了强绿光和强红光上转换发射带,分别对应于Er3+的4S3/2→4I15/2和4F9/2→4I15/2跃迁;利用Judd-Ofelt理论计算了晶体的振子强度三参数(Ω2＝2.54×10-20 cm2,Ω4＝1.36×10-20 cm2,Ω6 ＝2.38× 10-20 cm2)以及Er3+在PSN-PMN-PT晶体场中的跃迁几率、能级寿命和荧光分支比.研究结果表明 PSN-PMN-PT∶Er3+弛豫铁电晶体是一种新型发光晶体.     

双掺Er~(3+)/Yb~(3+)∶Sr_3La_2(BO_3)_4晶体的生长与光谱特性

采用提拉法生长了尺寸为20mm×30mm的Er3+/Yb3+∶Sr3La2(BO3)4晶体,研究了Er3+/Yb3+∶Sr3La2(BO3)4晶体的吸收光谱和荧光光谱。根据Judd-Ofelt理论分析并计算了辐射跃迁几率、辐射寿命、荧光分支比等光谱参数,获得的唯象参数为:Ω2=15.59×10-20cm2,Ω4=2.25×10-20cm2,Ω6=1.49×10-20cm2。在Er3+/Yb3+∶Sr3La2(BO3)4晶体中Er3+在1533nm处发射跃迁截面为7.88×10-21cm2,Er3+的4I13/2→4I15/2能级跃迁的荧光寿命和辐射寿命分别为0.728ms和4.24ms,结果表明Yb3+对Er3+有敏化作用,提高了对泵浦光的吸收能力,Er3+/Yb3+∶Sr3La2(BO3)4晶体可望作为1.55μm波段的一种有潜力的激光材料。     

Er~(3 ),Yb~(3 )∶YAl_3(BO_3)_4晶体的光谱性质研究

采用助熔剂法生长了Er3 ,Yb3 共掺的YAl3 (BO3 ) 4 晶体 ,测量了晶体的室温吸收谱。由此吸收谱 ,根据Judd Ofelt理论计算了Er3 在Er3 ,Yb3 ∶YAl3 (BO3 ) 4 晶体中的强度参数、自发辐射几率、积分发射截面等参数。强度参数为Ω2 =2 .4 4× 10 -2 0 cm2 、Ω4=2 .0 0× 10 -2 0 cm2 、Ω6=6 .10× 10 -2 0 cm2 。研究了晶体的荧光特性 ,并在 976nm激光泵浦下得到了上转换绿色荧光。     

Cr:Nd:YCa4O(BO3)3光谱参数的计算

采用Czochralski法生长了透明均匀的Cr:Nd:YCaO(BO3)3晶体,生长的晶体尺寸为φ42.5×50mm,生长参数为提拉速度为0.6mm/h,转速为25r/min.测定了其室温吸收谱.根据Judd-Ofelt理论拟合了Nd3+离子的强度参数Ωλ:Ω2=0.734×10-20,Ω4=6.814×10-20,Ω6=2.476×10-20;并计算了各能级跃迁的自发辐射跃迁几率、辐射寿命、荧光分支比.其中4F3/2能级的寿命τtot=271.64μs,4F3/2→4I9/2的荧光分支比βc=58.01;.并对实验结果进行了讨论.     

Nd~(3+)掺杂的Sr_3Y_2(BO_3)_4晶体光谱特性研究

采用提拉法生长出25mm×40mm的Nd3+∶Sr3Y2(BO3)4晶体,测试了该晶体的吸收光谱、荧光光谱及荧光寿命。结果表明:Nd3+∶Sr3Y2(BO3)4晶体在807nm附近有最强的吸收峰,其半峰宽(FWHM)为16nm,宽的吸收半峰宽适合于LD泵浦;从荧光光谱得到发射波长分别为910.8nm、1065.2nm和1399nm的荧光峰。根据吸收和荧光光谱,计算了晶体的吸收截面和发射截面。采用J-O理论计算了Nd3+在Sr3Y2(BO3)4中的强度参数、各能级的振子强度、自发辐射几率、荧光分支比等参数。计算结果表明,其强度参数Ω2=3.816×10-20cm2,Ω4=10.895×10-20cm2,Ω6=12.44×10-20cm2,辐射寿命为104μs,量子效率η=49.7%,荧光分支比β1(0.88μm)=0.429,β2(1.06μm)=0.461,β3(1.35μm)=0.107,β4(1.88μm)=0.003。     

上转换激光晶体Er:BaY2F8的生长与光谱分析

报道了上转换激光晶体Er:BaY2F8以及Er,Yb:BaY2F8的温度梯度法生长及其光谱参数分析.所得到的Er:BaY2F8晶体的直径为13 mm,长度达40 mm,是目前国内最大的此种晶体.测试了晶体的吸收光谱,吸收光谱中Er离子的特征吸收峰清晰可辨.根据J-O理论的计算,得到了唯象的晶场参数Ωi( i=2,4,6),其数值分别为1.43×10-20 cm2,0.49×10-20 cm2和1.36×10-20 cm2.重点分析了Er:BaY2F8晶体的各能级的荧光寿命,较之氧化物有很大的提高,其中4I11/2能级的寿命约为5 ms,这样大的荧光寿命对于上转换激光的形成极为有利.     

Triethyl ammonium salt of O,O′-bis(p-tolyl)dithiophosphate, [Et3NH]+[(4-MeC6H4O)2PS2]−

Triethyl ammonium Salt of O,O′-bis(p-tolyl)dithiophosphate and O,O′-bis(m-tolyl)dithiophosphate have been obtained by reaction of p- and m-cresol, respectively with P₂S₅ in toluene and have been characterized by elemental analysis, IR, ¹H and ³¹P NMR spectroscopy. The molecular structure of O,O′-bis(p-tolyl)dithiophosphate has been determined. Crystal data: [Et₃NH]⁺[(4-MeC₆H₄O)₂PS₂]⁻: Monoclinic, P2₁/c, a=15.2441(9) ?, b=10.415(2) ?, c=3.9726(9) ?, β=91.709(7)°, V=2217.5(1) ?⁻³, Z=4.Supplementary materials Additional material available from the Cambridge Crystallographic Data Centre (CCDC no. 600927 for [Et₃NH]⁺[(4-MeC₆H₄O)₂PS₂]⁻ comprises the final atomic coordinates for all atoms, thermal parameters, and a complete listing of bond distances and angles. Copies of this information may be obtained free of charge on application to The Director, 12 Union Road, Cambridge CB2 2EZ, UK (fax: +44-1223-336033; email: deposit@ccdc.cam.ac.uk or www:http://www.ccdc.cam.ac.uk).     

First-principles coexistence simulations of supercooled liquid silicon

We perform first-principles coexistence simulations of the low-density and the high-density phases of supercooled liquid silicon and find a negative slope for the coexisting line in the temperature-pressure plane. Electron density maps and electron-localization function plots of the two phases of silicon show marked differences. The calculated differences suggest more localized electrons in the low-density liquid compared to the high-density liquid, coming from an increased population of covalent bonds, which further explain the calculated negative slope in the two phase coexistence regime. This is consistent with the presence of a pseudo-gap in low-density liquid silicon, absent in the high-density liquid which shows a metallic behavior.     

Crystal structures of thecis andtrans isomers of dithiahexahydro[3.3]metacyclophane

Structures of both thecis andtrans isomers of dithiahexahydro[3.3]metacyclophane, ?C₆H₄?CH₂SCH₂?C₆H₁₀?CH₂SCH₂?, have been determined, wherecis andtrans refer to the attachments to the cyclohexane ring. Thecis form crystallizes in the monoclinic space groupP2₁/c witha=8.4299(11)Å,b=21.772(2)Å,c=8.9724(13)Å, β=116.574(11)^o, andZ=4. Thetrans isomer packs into the monoclinic space groupP2₁ witha=8.159(16)Å,b=10.185(5)Å,c=9.558(2)Å, β=112.435(18)^o, andZ=2. The cyclohexane ring of thecis isomer is in the chair conformation, while the cyclohexane of thetrans isomer is found in a twisted boat conformation.     

CTAB与SDBS对碳酸锶粒子生长形态调控及机理研究

以表面活性剂CTAB和SDBS为化学添加剂,采用化学共沉淀法对碳酸锶晶体的生长形态进行调控,成功地制备出了实心的树枝状和花瓣为空心的花状碳酸锶粉体,并用X射线衍射(XRD)、扫描电子显微镜(SEM)和傅里叶变换红外光谱(FT-IR)等分析手段对样品进行了表征;最后重点对化学添加剂可能产生的影响机理进行了初步的探讨.结果表明,CTAB和SDBS在晶体生长的过程中能起到显著的影响作用,两者对粒子分散性能的作用效果相反,而且后者对晶体(013)和(213)晶面表面能降低的贡献明显大于前者.     

Crystal structure of Zn4Na(OH)6SO4Cl·6H2O

The structure of Zn₄Na(OH)₆SO₄Cl·6H₂O, a secondary mineral from Hettstedt, Germany, was determined by single-crystal X-ray diffraction. The crystals are hexagonal,a=8.413(8),c=13.095(24) Å, space group $P\bar 3$ , Z=2. The structure was refined to R=0.0554 and R_w=0.0903 for 970 reflections with I≥3σ(I). The structure can be described as zinc hydroxide layers perpendicular toc, from which sulfates and chlorides extend. The layers are held together by a system of hydrogen bonds involving hexaaquo Na⁺ ions which occupy the interlayer space.     

Synthesis and Crystal Structure of 5-[2-(6-bromonaphthalenyloxymethyl)]-3-(4-morpholinomethyl)-1,3,4-oxadiazole-2(3<Emphasis Type="Italic">H</Emphasis>)-thione

Abstract  The title compound, C₁₈H₁₈BrN₃O₃S, a derivative of 1,3,4-oxadiazole, crystallizes in the triclinic space group P-1 with unit cell parameters a = 6.8731(3), b = 8.9994(4), c = 15.7099(6) ?, α = 92.779(3)°, β = 130.575(3)°, γ = 107.868(4)°, Z = 2. The dihedral angle between the mean planes of the planar naphthyl and morpholine (chair) rings with the planar oxadiazol ring is 50.1(8) and 76.8(6)°, respectively. The planar naphthyl ring is twisted 52.2(5)° with the mean plane of the morpholine ring. A group of four intermolecular close contacts are observed between a bromine atom and hydrogen atoms from the closely packed naphthyl, morpholine and oxy–methyl groups in the unit cell. These molecular interactions in concert with an additional series of π–π stacking interactions that occur between the center of gravity of the two 6-membered rings of the naphthalene group influence the twist angles of each of these three groups. A MOPAC AM1 calculation of the conformation energy of the crystal structure [226.0128(9) kcal] compared to that of the minimum energy structure after geometry optimization [29.9744(1) kcal] reveals a significantly reduced value. The twist angles of the three groups above also change after the AM1 calculation giving support to the influence of both intermolecular C–H···Br short-range interactions and Cg π–π stacking interactions on these angles which therefore play a role in stabilizing crystal packing. Graphical Abstract  Crystal structure of 5-{[(6-bromonaphthalen-2-yl)oxy]methyl}-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2(3H)-thione, C₁₈H₁₈BrN₃O₃S, is reported and its geometric and packing parameters described and compared to a MOPAC computational calculation. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.     

Crystal structure of irisolidone from the flowers of Pueraia lobata

Irisolidone (5,7-dihydroxy-6,4′-dimethoxyisoflavone) was isolated from the flowers of Pueraia lobata and its crystal structure was examined by X-ray single crystal diffraction. The crystal structure of irisolidone is monoclinic, space group P2₁/c with a = 15.491(9) ?, b = 7.895(4) ?, c = 13.321(7) ?, β = 110.546(9)° and Z = 4. Hydrogen bonding and aromatic π–π stacking assemble the title compound into a three-dimensional networking structure.     

Synthesis of spinacine and spinacine derivatives: crystal and molecular structures of Nπ-hydroxymethyl spinacine and Nα-methyl spinaceamine

The natural amino acid L-Spinacine (4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid) has been synthesized following a new pathway which gives a chemically and optically pure product with an excellent yield. The crystal structures of a synthetic intermediate, N^π-hydroxymethyl-spinacine, and a spinacine derivative, N^α-methyl-spinaceamine, have been investigated through X-ray diffraction: Spi(πMeOH)·H₂O, monoclinicP2 _i,a=8.571(1),b=6.682(1),c=8.588(1) Å, and β=94.67(1)^o. Spm(αMe)·2HCl·H₂O, triclinicP l,a=7.492(4),b=10.799(3),c=7.040(2) Å, α=91.88(2), β=98.36(3) and γ=73.34(3)^o. Spi(πMeOH) crystallizes with a water molecule and displays a zwitterionic character. The carboxylate group is in equatorial position and forms a short electrostatic interaction of 2.618(2) Å between one of its oxygens and the protonated nitrogen of the tetrahydropyridine ring. The crystal packing is assured by strong O?H???O, O?H???N, N?H???N intermolecular hydrogen bonds and C?H???O close contacts. The biprotonated compounds Spm(αMe) crystallizes with two Cl^? anions and a water molecule. The positive charge on the imidazole ring is delocalized on the conjugated moiety N=C?N. The crystal is built up by clusters formed by two biprotonated Spm(αMe) molecules, four Cl^? anions and two water molecules linked together by hydrogen bonds.